5-[[4-(3-chlorophenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]amino]-5-oxopentanoic acid

C18H18ClNO5S — CID 3512503

IUPAC5-[[4-(3-chlorophenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]amino]-5-oxopentanoic acid
SMILESCOC(=O)c1c(NC(=O)CCCC(=O)O)sc(C)c1-c1cccc(Cl)c1
InChIInChI=1S/C18H18ClNO5S/c1-10-15(11-5-3-6-12(19)9-11)16(18(24)25-2)17(26-10)20-13(21)7-4-8-14(22)23/h3,5-6,9H,4,7-8H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyYVUWKEAHVSFLKE-UHFFFAOYSA-N
MW395.86 g/mol
LogP4.36
Rot. Bonds7

About 5-[[4-(3-chlorophenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]amino]-5-oxopentanoic acid

5-[[4-(3-chlorophenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]amino]-5-oxopentanoic acid (PubChem CID 3512503) has the molecular formula C18H18ClNO5S and a molecular weight of 395.86 g/mol. Its IUPAC name is 5-[[4-(3-chlorophenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[4-(3-chlorophenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]amino]-5-oxopentanoic acid
PubChem CID3512503
Molecular FormulaC18H18ClNO5S
Molecular Weight395.86 g/mol
Exact Mass395.06
IUPAC Name5-[[4-(3-chlorophenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]amino]-5-oxopentanoic acid
SMILESCOC(=O)c1c(NC(=O)CCCC(=O)O)sc(C)c1-c1cccc(Cl)c1
InChIInChI=1S/C18H18ClNO5S/c1-10-15(11-5-3-6-12(19)9-11)16(18(24)25-2)17(26-10)20-13(21)7-4-8-14(22)23/h3,5-6,9H,4,7-8H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyYVUWKEAHVSFLKE-UHFFFAOYSA-N
XLogP4.36
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.86
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(3-chlorophenyl)-2-[(2-methoxyacetyl)amino]-5-methylthiophene-3-carboxylate
CID 19226428
methyl 4-(3-chlorophenyl)-5-methyl-2-(3-phenylpropanoylamino)thiophene-3-carboxylate
CID 19210507
methyl 2-[3-(4-tert-butylphenyl)propanoylamino]-4-(3-chlorophenyl)-5-methylthiophene-3-carboxylate
CID 19229365
5-[[4-(4-tert-butylphenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]amino]-5-oxopentanoic acid
CID 17377753
methyl 4-(3-chlorophenyl)-2-[[2-(3-methoxyphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylate
CID 19220181
methyl 4-(3-chlorophenyl)-2-(2-ethylbutanoylamino)-5-methylthiophene-3-carboxylate
CID 35569955
methyl 4-(3-chlorophenyl)-2-[[2-(3-ethylphenoxy)acetyl]amino]-5-methylthiophene-3-carboxylate
CID 19218561
methyl 4-(3-chlorophenyl)-2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-5-methylthiophene-3-carboxylate
CID 19220077
methyl 2-[[2-(2-bromo-4-phenylphenoxy)acetyl]amino]-4-(3-chlorophenyl)-5-methylthiophene-3-carboxylate
CID 19217972
methyl 4-(3-chlorophenyl)-5-methyl-2-(naphthalene-1-carbonylamino)thiophene-3-carboxylate
CID 19220320
5-[[4-(4-cyclohexylphenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]amino]-5-oxopentanoic acid
CID 17377755
methyl 2-[(4-tert-butylbenzoyl)amino]-4-(3-chlorophenyl)-5-methylthiophene-3-carboxylate
CID 19211053

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(3-chlorophenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of 5-[[4-(3-chlorophenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]amino]-5-oxopentanoic acid (CID 3512503) is 5-[[4-(3-chlorophenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[4-(3-chlorophenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for 5-[[4-(3-chlorophenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]amino]-5-oxopentanoic acid is COC(=O)c1c(NC(=O)CCCC(=O)O)sc(C)c1-c1cccc(Cl)c1.
What is the InChIKey of 5-[[4-(3-chlorophenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is YVUWKEAHVSFLKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO5S/c1-10-15(11-5-3-6-12(19)9-11)16(18(24)25-2)17(26-10)20-13(21)7-4-8-14(22)23/h3,5-6,9H,4,7-8H2,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 5-[[4-(3-chlorophenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]amino]-5-oxopentanoic acid?
5-[[4-(3-chlorophenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 395.86 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(3-chlorophenyl)-3-methoxycarbonyl-5-methylthiophen-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 3512503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).